Chemical Components in the PDB

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J5T : Summary

Code

J5T

One-letter code

X

Molecule name

~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

Formula

C27 H35 Cl F N5 O4 S

Formal charge

0

Molecular weight

580.114 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[CH](Cl)[CH]5OC[CH](O)[CH]45
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(C(=O)N1CC(C2C1C(CO2)O)Cl)NC(=O)c3ccc(cc3)c4c(sc(n4)N5CCN(CC5)C)F
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[C@@H](Cl)[C@H]5OC[C@H](O)[C@@H]45
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)C[C@@H](C(=O)N1C[C@H]([C@@H]2[C@H]1[C@H](CO2)O)Cl)NC(=O)c3ccc(cc3)c4c(sc(n4)N5CCN(CC5)C)F

IUPAC InChI

InChI=1S/C27H35ClFN5O4S/c1-15(2)12-19(26(37)34-13-18(28)23-22(34)20(35)14-38-23)30-25(36)17-6-4-16(5-7-17)21-24(29)39-27(31-21)33-10-8-32(3)9-11-33/h4-7,15,18-20,22-23,35H,8-14H2,1-3H3,(H,30,36)/t18-,19+,20+,22-,23-/m1/s1

IUPAC InChI key

OXNKTCQYKNTCGL-NBRHSQTJSA-N
J5T

wwPDB Information

Atom count

74 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-01

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned